Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37521
Common Name:	trans-Aconitic acid
Systematic Name:	(1E)-prop-1-ene-1,2,3-tricarboxylic acid
RefMet Name:	trans-Aconitic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	174.0164 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C6H6O6
InChIKey:	GTZCVFVGUGFEME-HNQUOIGGSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Tricarboxylic acids and derivatives [C0001986]
ClassyFire direct parent:	Tricarboxylic acids and derivatives [C0001986]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C(=C(\CC(=O)O)/C(=O)O)\C(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	444212
CHEBI ID:	32806
HMDB ID:	HMDB0000958
KEGG ID:	C02341
Chemspider ID:	392201
NP-MRD ID(NMR):	NP0000677
EPA CompTox DB:	DTXCID5040756

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y